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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11389 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-30 17:42:09 +00:00
parent 8a50725149
commit 3f3e996939
35 changed files with 108 additions and 170 deletions
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2
src/CLASS2/dihedral_class2.h
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@ -58,7 +58,7 @@ class DihedralClass2 : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %ld %ld %ld %ld
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

2
src/CLASS2/improper_class2.h
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@ -53,7 +53,7 @@ class ImproperClass2 : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %ld %ld %ld %ld
W: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.

2
src/KIM/pair_kim.cpp
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@ -1025,7 +1025,7 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
{
// allocate memory
if (*test_descriptor_string != 0)
error->all(FLERR, "test_descriptor_string already allocated");
error->all(FLERR, "Test_descriptor_string already allocated");
// assuming 75 lines at 100 characters each (should be plenty)
*test_descriptor_string = new char[100*75];
// initialize

3
src/KSPACE/msm.cpp
View File

@ -1005,7 +1005,8 @@ void MSM::set_grid_global()
}
if (flag && gridflag && me == 0)
error->warning(FLERR,"Number of MSM mesh points changed to be a multiple of 2");
error->warning(FLERR,
"Number of MSM mesh points changed to be a multiple of 2");
// adjust Coulombic cutoff to give desired error (if requested)

5
src/KSPACE/pppm_disp.cpp
View File

@ -516,7 +516,8 @@ void PPPMDisp::init()
// adjust g_ewald_6
if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6) adjust_gewald_6();
if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6)
adjust_gewald_6();
// calculate the final accuracy
@ -3640,7 +3641,7 @@ void PPPMDisp::set_n_pppm_6()
// break loop if the accuracy has been reached or too many loops have been performed
if (df_kspace <= acc_kspace) break;
if (count > 500) error->all(FLERR, "Could not compute grid size for Dispersion!");
if (count > 500) error->all(FLERR, "Could not compute grid size for Dispersion");
h *= 0.95;
h_x = h_y = h_z = h;
}

4
src/MANYBODY/pair_tersoff.h
View File

@ -158,8 +158,8 @@ pair_coeff command before running a simulation.
E: Cannot open Tersoff potential file %s
The specified Tersoff potential file cannot be opened. Check that the
path and name are correct.
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Tersoff potential file

4
src/MANYBODY/pair_tersoff_mod.h
View File

@ -82,8 +82,8 @@ class PairTersoffMOD : public PairTersoff {
E: Cannot open Tersoff potential file %s
The specified potential file cannot be opened. Check that the
path and name are correct.
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Tersoff potential file

4
src/MANYBODY/pair_tersoff_zbl.h
View File

@ -57,8 +57,8 @@ This is a current restriction of this pair potential.
E: Cannot open Tersoff potential file %s
The specified Tersoff potential file cannot be opened. Check that the
path and name are correct.
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Tersoff potential file

2
src/MISC/fix_deposit.cpp
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@ -108,7 +108,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
if (atom->molecular == 2 && onemol != atom->avec->onemols[0])
error->all(FLERR,"Fix deposit molecule template ID must be same "
"as atom style template ID");
"as atom_style template ID");
onemol->check_attributes(0);
// fix deposit uses geoemetric center of molecule for insertion

2
src/MISC/fix_deposit.h
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@ -115,7 +115,7 @@ specified in the create_atoms command, as an offset. The final value
for each atom must be between 1 to N, where N is the number of atom
types.
E: Fix deposit molecule template ID must be same as atom_style template ID
E: Fix deposit molecule template ID must be same as atom style template ID
When using atom_style template, you cannot deposit molecules that are
not in that template.

2
src/MOLECULE/bond_fene.h
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@ -52,7 +52,7 @@ class BondFENE : public Bond {
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %ld %ld %g
W: FENE bond too long: %ld %d %d %g
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.

2
src/MOLECULE/bond_fene_expand.h
View File

@ -52,7 +52,7 @@ class BondFENEExpand : public Bond {
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %ld %ld %g
W: FENE bond too long: %ld %d %d %g
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.

2
src/MOLECULE/dihedral_charmm.h
View File

@ -52,7 +52,7 @@ class DihedralCharmm : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %ld %ld %ld %ld
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

2
src/MOLECULE/dihedral_harmonic.h
View File

@ -49,7 +49,7 @@ class DihedralHarmonic : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %ld %ld %ld %ld
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

2
src/MOLECULE/dihedral_helix.h
View File

@ -47,7 +47,7 @@ class DihedralHelix : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %ld %ld %ld %ld
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

2
src/MOLECULE/dihedral_multi_harmonic.h
View File

@ -47,7 +47,7 @@ class DihedralMultiHarmonic : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %ld %ld %ld %ld
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

2
src/MOLECULE/dihedral_opls.h
View File

@ -48,7 +48,7 @@ class DihedralOPLS : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %ld %ld %ld %ld
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

2
src/MOLECULE/improper_cvff.h
View File

@ -49,7 +49,7 @@ class ImproperCvff : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %ld %ld %ld %ld
W: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.

10
src/MOLECULE/improper_harmonic.h
View File

@ -48,13 +48,17 @@ class ImproperHarmonic : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %ld %ld %ld %ld
W: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld %ld %ld %ld %ld
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
*/

2
src/MOLECULE/improper_umbrella.h
View File

@ -47,7 +47,7 @@ class ImproperUmbrella : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %ld %ld %ld %ld
W: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.

6
src/RIGID/fix_rigid_small.h
View File

@ -288,7 +288,11 @@ E: Cannot open fix rigid restart file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Rigid body atoms %ld %ld missing on proc %d at step %ld
E: Rigid body atoms %d %d missing on proc %d at step %ld
UNDOCUMENTED
U: Rigid body atoms %ld %ld missing on proc %d at step %ld
This means that an atom cannot find the atom that owns the rigid body
it is part of, or vice versa. The solution is to use the communicate

36
src/RIGID/fix_shake.h
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@ -206,23 +206,17 @@ All 3-atom angle-constrained SHAKE clusters specified by the fix shake
command that are the same angle type, must also have the same bond
types for the 2 bonds in the angle.
E: Shake atoms %ld %ld missing on proc %d at step %ld
E: Shake atoms %d %d missing on proc %d at step %ld
The 2 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
UNDOCUMENTED
E: Shake atoms %ld %ld %ld missing on proc %d at step %ld
E: Shake atoms %d %d %d missing on proc %d at step %ld
The 3 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
UNDOCUMENTED
E: Shake atoms %ld %ld %ld %ld missing on proc %d at step %ld
E: Shake atoms %d %d %d %d missing on proc %d at step %ld
The 4 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
UNDOCUMENTED
E: Did not find fix shake partner info
@ -252,4 +246,22 @@ E: Shake determinant = 0.0
The determinant of the matrix being solved for a single cluster
specified by the fix shake command is numerically invalid.
U: Shake atoms %ld %ld missing on proc %d at step %ld
The 2 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
U: Shake atoms %ld %ld %ld missing on proc %d at step %ld
The 3 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
U: Shake atoms %ld %ld %ld %ld missing on proc %d at step %ld
The 4 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
*/

24
src/SRD/fix_srd.h
View File

@ -335,15 +335,17 @@ E: Fix SRD: bad bin assignment for SRD advection
Something has gone wrong in your SRD model; try using more
conservative settings.
E: SRD particle %ld started inside big particle %ld on step %ld bounce %d
E: SRD particle %d started inside big particle %d on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
UNDOCUMENTED
W: SRD particle %ld started inside big particle %ld on step %ld bounce %d
W: SRD particle %d started inside big particle %d on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
UNDOCUMENTED
W: SRD particle %d started inside big particle %d on step %ld bounce %d
UNDOCUMENTED
E: Bad quadratic solve for particle/line collision
@ -417,4 +419,14 @@ W: Fix srd particles may move > big particle diameter
This may cause accuracy problems.
U: SRD particle %ld started inside big particle %ld on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
U: SRD particle %ld started inside big particle %ld on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
*/

86
src/XTC/xdr_compat.h
View File

@ -221,94 +221,8 @@ extern void xdr_free (xdrproc_t __proc, char *__objp);
}
#endif
#endif /* XDR_COMPAT_H */
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Too many total bits for bitmapped lookup table
Table size specified via pair_modify command is too large. Note that
a value of N generates a 2^N size table.
E: Cannot have both pair_modify shift and tail set to yes
These 2 options are contradictory.
E: Cannot use pair tail corrections with 2d simulations
The correction factors are only currently defined for 3d systems.
W: Using pair tail corrections with nonperiodic system
This is probably a bogus thing to do, since tail corrections are
computed by integrating the density of a periodic system out to
infinity.
W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
UNDOCUMENTED
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Pair style requres a KSpace style
UNDOCUMENTED
E: Pair style does not support pair_write
The pair style does not have a single() function, so it can
not be invoked by pair write.
E: Invalid atom types in pair_write command
Atom types must range from 1 to Ntypes inclusive.
E: Invalid style in pair_write command
Self-explanatory. Check the input script.
E: Invalid cutoffs in pair_write command
Inner cutoff must be larger than 0.0 and less than outer cutoff.
E: Cannot open pair_write file
The specified output file for pair energies and forces cannot be
opened. Check that the path and name are correct.
E: Bitmapped lookup tables require int/float be same size
Cannot use pair tables on this machine, because of word sizes. Use
the pair_modify command with table 0 instead.
W: Table inner cutoff >= outer cutoff
You specified an inner cutoff for a Coulombic table that is longer
than the global cutoff. Probably not what you wanted.
E: Too many exponent bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too many mantissa bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too few bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
*/

4
src/atom.h
View File

@ -333,9 +333,7 @@ Either all atoms IDs must be zero or none of them.
E: New atom IDs exceed maximum allowed ID
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
setting in your Makefile. See Section_start 2.2 of the manual for
more details.
See the setting for tagint in the src/lmptype.h file.
E: Incorrect atom format in data file

15
src/create_box.h
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@ -49,7 +49,8 @@ A simulation box can only be defined once.
E: Cannot run 2d simulation with nonperiodic Z dimension
There is a conflict between the dimension and boundary commands.
Use the boundary command to make the z dimension periodic in order to
run a 2d simulation.
E: Create_box region ID does not exist
@ -62,22 +63,18 @@ such a region with the create_box command.
E: No bonds allowed with this atom style
This means you cannot use an optional keyword that defines bond
properties.
Self-explanatory.
E: No angles allowed with this atom style
This means you cannot use an optional keyword that defines angle
properties.
Self-explanatory.
E: No dihedrals allowed with this atom style
This means you cannot use an optional keyword that defines dihedral
properties.
Self-explanatory.
E: No impropers allowed with this atom style
This means you cannot use an optional keyword that defines improper
properties.
Self-explanatory.
*/

2
src/dump.h
View File

@ -159,7 +159,7 @@ Cannot sort when running with more than 2^31 atoms.
E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit
integer for a dump.
integer for dump.
E: Too much buffered per-proc info for dump

7
src/dump_custom.h
View File

@ -192,13 +192,12 @@ Self-explantory.
E: Dump_modify format string is too short
There are more fields to be dumped in a line of output than
your format string specifies.
There are more fields to be dumped in a line of output than your
format string specifies.
E: Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity
does not exist.
Self-explanatory.
E: Could not find dump custom fix ID

2
src/fix_restrain.h
View File

@ -86,7 +86,7 @@ The 4 atoms in a restrain dihedral specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
W: Restrain problem: %d %ld %ld %ld %ld %ld
W: Restrain problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.

8
src/neigh_bond.h
View File

@ -13,7 +13,7 @@
/* ERROR/WARNING messages:
E: Bond atoms %ld %ld missing on proc %d at step %ld
E: Bond atoms %d %d missing on proc %d at step %ld
The 2nd atom needed to compute a particular bond is missing on this
processor. Typically this is because the pairwise cutoff is set too
@ -31,7 +31,7 @@ This error was detected by the neigh_modify check yes setting. It is
an error because the bond atoms are so far apart it is ambiguous how
it should be defined.
E: Angle atoms %ld %ld %ld missing on proc %d at step %ld
E: Angle atoms %d %d %d missing on proc %d at step %ld
One or more of 3 atoms needed to compute a particular angle are
missing on this processor. Typically this is because the pairwise
@ -51,7 +51,7 @@ This error was detected by the neigh_modify check yes setting. It is
an error because the angle atoms are so far apart it is ambiguous how
it should be defined.
E: Dihedral atoms %ld %ld %ld %ld missing on proc %d at step %ld
E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular dihedral are
missing on this processor. Typically this is because the pairwise
@ -71,7 +71,7 @@ This error was detected by the neigh_modify check yes setting. It is
an error because the dihedral atoms are so far apart it is ambiguous
how it should be defined.
E: Improper atoms %ld %ld %ld %ld missing on proc %d at step %ld
E: Improper atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular improper are
missing on this processor. Typically this is because the pairwise

8
src/read_data.h
View File

@ -345,19 +345,19 @@ See the setting for bigint in the src/lmptype.h file.
E: No bonds allowed with this atom style
Self-explanatory. Check data file.
Self-explanatory.
E: No angles allowed with this atom style
Self-explanatory. Check data file.
Self-explanatory.
E: No dihedrals allowed with this atom style
Self-explanatory. Check data file.
Self-explanatory.
E: No impropers allowed with this atom style
Self-explanatory. Check data file.
Self-explanatory.
E: Bonds defined but no bond types

8
src/thermo.h
View File

@ -385,12 +385,4 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
U: Thermo keyword requires lattice be defined
The xlat, ylat, zlat keywords refer to lattice properties.
U: Thermo keyword in variable requires lattice be defined
The xlat, ylat, zlat keywords refer to lattice properties.
*/

2
src/variable.h
View File

@ -420,6 +420,6 @@ Self-explanatory. See the atom_modify command to create a map.
E: Invalid atom ID in variable file
Self-explanatory.
Self-explanatory.
*/

2
src/write_restart.cpp
View File

@ -144,7 +144,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
if (multiproc && mpiioflag)
error->all(FLERR,
"Restart file MPI-IO output not allowed with '%' in filename");
"Restart file MPI-IO output not allowed with % in filename");
if (mpiioflag) {
mpiio = new RestartMPIIO(lmp);

10
src/write_restart.h
View File

@ -85,10 +85,9 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Restart file MPI-IO output not allowed with % in filename
E: Restart file MPI-IO output not allowed with '%' in filename
This is because a % signifies one file per processor and MPI-IO
creates one large file for all processors.
UNDOCUMENTED
E: Writing to MPI-IO filename when MPIIO package is not installed
@ -111,4 +110,9 @@ E: Cannot open restart file %s
Self-explanatory.
U: Restart file MPI-IO output not allowed with % in filename
This is because a % signifies one file per processor and MPI-IO
creates one large file for all processors.
*/